1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C16H24F3N3O2 — CID 56779786

IUPAC1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)c1nccn1C1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C16H24F3N3O2/c1-12(2)15-20-6-8-22(15)13-4-3-7-21(10-13)14(23)5-9-24-11-16(17,18)19/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeySDYXJBYYDHEMPA-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 56779786) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID56779786
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)c1nccn1C1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C16H24F3N3O2/c1-12(2)15-20-6-8-22(15)13-4-3-7-21(10-13)14(23)5-9-24-11-16(17,18)19/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeySDYXJBYYDHEMPA-UHFFFAOYSA-N
XLogP3.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 56779786) is 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(C)c1nccn1C1CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SDYXJBYYDHEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-12(2)15-20-6-8-22(15)13-4-3-7-21(10-13)14(23)5-9-24-11-16(17,18)19/h6,8,12-13H,3-5,7,9-11H2,1-2H3.
What are the key properties of 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 347.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 56779786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).